methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate

C19H20N2O2 — CID 102172877

IUPACmethyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate
SMILESC=C1CC(C#N)(C#N)CCC(C(=O)OC)(c2ccc(C)cc2)C1
InChIInChI=1S/C19H20N2O2/c1-14-4-6-16(7-5-14)19(17(22)23-3)9-8-18(12-20,13-21)10-15(2)11-19/h4-7H,2,8-11H2,1,3H3
InChIKeyXFBODZWLKSDGBA-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.57
Rot. Bonds2

About methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate

methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate (PubChem CID 102172877) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate
PubChem CID102172877
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namemethyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate
SMILESC=C1CC(C#N)(C#N)CCC(C(=O)OC)(c2ccc(C)cc2)C1
InChIInChI=1S/C19H20N2O2/c1-14-4-6-16(7-5-14)19(17(22)23-3)9-8-18(12-20,13-21)10-15(2)11-19/h4-7H,2,8-11H2,1,3H3
InChIKeyXFBODZWLKSDGBA-UHFFFAOYSA-N
XLogP3.57
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate?
The IUPAC name of methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate (CID 102172877) is methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate is C=C1CC(C#N)(C#N)CCC(C(=O)OC)(c2ccc(C)cc2)C1.
What is the InChIKey of methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate?
The InChIKey is XFBODZWLKSDGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-14-4-6-16(7-5-14)19(17(22)23-3)9-8-18(12-20,13-21)10-15(2)11-19/h4-7H,2,8-11H2,1,3H3.
What are the key properties of methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate?
methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dicyano-3-methylidene-1-(4-methylphenyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 102172877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).